Optimum metallic-bond scheme: Theoretical study of geometric structures for ground-state sodium clusters |
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Authors: | Changrong Su and Jiaming Li |
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Institution: | 1. Department of Physics, Center for Atomic and Molecular Nanosciences, Tsinghua University, Beijing 100084, China 2. Department of Physics, Center for Atomic and Molecular Nanosciences, Tsinghua University, Beijing 100084, China;Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China |
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Abstract: | We present an optimum metallic-bond scheme to study the geometric structures of sodium clusters Nan(n⩽15) systematically by combining the characteristics of metallic bonds and the first principle molecular dynamics simulation.
The scheme provides an optimum way to examine almost all stable structures of sodium clusters and to determine their ground
state structures. It is interesting to note that for the larger sodium clusters (13⩽n⩽15), there are some plane-like substructures on their surfaces, which resemble the fragments of the (110) plane with the
highest atomic area density in the bulk bcc sodium crystal. We also propose a possible way to understand the formation of
large icosahedral sodium clusters (1500<n<22000). |
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Keywords: | metallic bond sodium clusters geometric structures |
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